HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 5.447 | 26.373 | 12.769 | 90.00 | 103.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.341 | 26.271 | 12.583 | 90.00 | 103.90 | 90.00 | -1181.440 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.301 | 25.777 | 12.405 | 90.00 | 101.83 | 90.00 | -132469.103 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 5.390 | 26.446 | 12.758 | 90.00 | 102.94 | 90.00 | -1178.856 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.160 | 26.773 | 12.671 | 90.00 | 103.33 | 90.00 | -1181.468 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.230 | 25.727 | 12.514 | 90.00 | 101.98 | 90.00 | -132469.102 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.261 | 26.227 | 13.131 | 90.00 | 104.42 | 90.00 | -1178.810 eV | 1.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.